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Offload AO evaluateVGL and evaluateV routines #4790

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merged 26 commits into from
Oct 30, 2023

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kgasperich
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Proposed changes

This is a follow-up to #4780 to add batched V, VGL, VGLandDetRatioGrads for LCAOs.

What type(s) of changes does this code introduce?

  • New feature

Does this introduce a breaking change?

  • Yes
  • No

What systems has this change been tested on?

Checklist

Update the following with a yes where the items apply. If you're unsure about any of them, don't hesitate to ask. This is
simply a reminder of what we are going to look for before merging your code.

  • Yes/No. This PR is up to date with current the current state of 'develop'
  • Yes/No. Code added or changed in the PR has been clang-formatted
  • Yes/No. This PR adds tests to cover any new code, or to catch a bug that is being fixed
  • Yes/No. Documentation has been added (if appropriate)

@kgasperich kgasperich changed the title [WIP] Offload LCAO VGL Offload AO evaluateVGL and evaluateV routines Oct 26, 2023
@kgasperich
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@ye-luo @anbenali it looks like this broke some of the old mw unit tests here, but I wasn't able to figure out exactly what was going wrong (I tried updating the EtOH one to use mw_update for the electrons, but that didn't seem to fix it)

@kgasperich kgasperich marked this pull request as ready for review October 26, 2023 21:59
@ye-luo
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ye-luo commented Oct 27, 2023

Test this please

@ye-luo
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ye-luo commented Oct 28, 2023

Test this please

@prckent
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prckent commented Oct 30, 2023

Test this please

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Please remove the commented out code sections in a subsequent PR.

@prckent prckent merged commit 8b7ef30 into QMCPACK:develop Oct 30, 2023
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3 participants